ChemSpider 2D Image | 2-(2-Biphenylyloxy)-1-(3,4-dimethylphenyl)ethanone | C22H20O2

2-(2-Biphenylyloxy)-1-(3,4-dimethylphenyl)ethanone

  • Molecular FormulaC22H20O2
  • Average mass316.393 Da
  • Monoisotopic mass316.146332 Da
  • ChemSpider ID1025452

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(2-Biphenylyloxy)-1-(3,4-dimethylphenyl)ethanon [German] [ACD/IUPAC Name]
2-(2-Biphenylyloxy)-1-(3,4-dimethylphenyl)ethanone [ACD/IUPAC Name]
2-(2-Biphénylyloxy)-1-(3,4-diméthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-([1,1'-biphenyl]-2-yloxy)-1-(3,4-dimethylphenyl)- [ACD/Index Name]
1-(3,4-dimethylphenyl)-2-(2-phenylphenoxy)ethanone
2-([1,1'-biphenyl]-2-yloxy)-1-(3,4-dimethylphenyl)ethanone
2-(biphenyl-2-yloxy)-1-(3,4-dimethylphenyl)ethanone
2-(Biphenyl-2-yloxy)-1-(3,4-dimethyl-phenyl)-ethanone
540520-46-5 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41424321 [DBID]
MLS000577911 [DBID]
SMR000197621 [DBID]
ZINC00992665 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 484.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 207.9±18.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4361.18
    ACD/KOC (pH 5.5): 14022.39
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4361.18
    ACD/KOC (pH 7.4): 14022.39
    Polar Surface Area: 26 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 287.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 4.91E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1154
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031489 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-008  atm-m3/mole
   Group Method:   2.56E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -5.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9731
   Biowin2 (Non-Linear Model)     :   0.9632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3148
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0223
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.55E-005 Pa (4.91E-007 mm Hg)
  Log Koa (Koawin est  ): 11.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9831 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.433E+004
      Log Koc:  4.926 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.906 (BCF = 804.8)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.706E+004  hours   (1544 days)
    Half-Life from Model Lake : 4.045E+005  hours   (1.685E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0963          8.86         1000       
   Water     4.79            900          1000       
   Soil      45.5            1.8e+003     1000       
   Sediment  49.7            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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